data_global _audit_creation_date "12-01-20" _audit_creation_method CRYSTALS_ver_14.21 _oxford_structure_analysis_title 'numerical in P 21' _chemical_name_systematic ? _chemical_melting_point ? #looking for refcif # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # The content below is held in the file 'script/refcif.dat'. This is a text # file which you may edit to reflect local conditions. # Items which need looking at are represented by a '?'. # Items for which there are choices are prefixed with 'choose from'. _publ_contact_letter ; Please consider this CIF submission for publication as a Short Format Paper in Acta Crystallographica E. ; _publ_contact_author_name 'Anthony Other' _publ_contact_author_address ; Chemical Crystallography Laboratory, Department of Chemistry, University of Nowhere, Nowhere, NO1 4T, UK. ; _publ_contact_author_phone '+44 1865 000000' _publ_contact_author_fax '+44 1865 000000' _publ_contact_author_email 'a.n.other@chem.no.ac.uk' _publ_requested_journal 'Section E' _publ_requested_category EO # choose from: FI FM FO CI CM CO AD _publ_requested_coeditor_name 'Prof William Clegg' _publ_section_title # Title of paper - generally just the systematic or trivial name ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address _publ_author_footnote 'Other, Anthony N.' # Author 1 ; ? # Address for author 1 ; ; ? # Footnote for author 1 ; 'Else, S. O.' # Author 2 ; ? # Address 2 ; ; ? # Footnote 2 ; _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_related_literature # Not in version 2.3.1 ############################################################### # Essential references (e.g. to the origin of the material studied, related # structural studies, and to information supporting the reported structure) # should be cited in this section, with appropriate very brief explanatory # text, for example `The synthesis of the complex is described by Jones # (2001). The anhydrous complex has essentially the same coordination # geometry (Smith, 2003).' In addition, all references included in the # supplementary materials, but not elsewhere in the published article, # should be given here. The simple text `For related literature, see:...' # may be used, but further details should be provided in the Comment # section, which forms part of the supplementary material. ############################################################### ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fig. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints (Cooper et al, 2010). Cooper, R. I., Thompson, A. L. & Watkin, D. J. (2010). J. Appl. Cryst. 43, 1100-1107. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # Hand-made tables can be put in the cif. The number of columns # is set in the loop header. # The contants of each column can either be a piece of text # without any spaces (eg a number) or other text enclosed in " " # Remove the leading # in the following example #geom_extra_table_head_A #; #Table 2. #Molecular parameters deviating most from MOGUL averages #; # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 #_geom_extra_tableA_col_4 # #Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" #N5-C6-C4 129 124 "7 (\%)" #C3-O10-C2 105 109 "2 (\%)" #C6-O7 1.25 1.22 ".02 (\%A)" # data_1 _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. ; _refine_special_details ; ? ; #--------------------------------------------------------------- # _oxford_ data items, April 2010: # There is some uncertainty about the correct way of forming local data # names, e.g. # _atom_site_special_shape_oxford # or # _oxford_atom_site_special_shape # see: # http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace # A reserved prefix, e.g. foo, must be used in the following way # " If the data file contains items defined in a DDL1 dictionary, the # local data names assigned under the reserved prefix must contain it as # their first component, e.g. _foo_atom_site_my_item. " # However, this seems to say the opposite: # http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html # According to advice from the IUCr, CRYSTALS is correct #--------------------------------------------------------------- # End of 'script/refcif.dat' #end of refcif _cell_length_a 12.6053(9) _cell_length_b 20.6331(16) _cell_length_c 15.5228(12) _cell_angle_alpha 90.0 _cell_angle_beta 96.134(7) _cell_angle_gamma 90.0 _cell_volume 4014.1(5) _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 1 21 1 ' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y+1/2,-z' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543 1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C72 H78 Mn6 N6 O24 # Dc = 1.44 Fooo = 1896.00 Mu = 9.91 M = 1741.01 # Found Formula = C76 H92 Mn6 N6 O26 # Dc = 1.52 FOOO = 1896.00 Mu = 9.97 M = 1835.16 _chemical_formula_sum 'C76 H92 Mn6 N6 O26' _chemical_formula_moiety 'C76 H92 Mn6 N6 O26' _chemical_compound_source ? _chemical_formula_weight 1835.16 _cell_measurement_reflns_used 9155 _cell_measurement_theta_min 3 _cell_measurement_theta_max 30 _cell_measurement_temperature 110 _exptl_crystal_description 'needle' _exptl_crystal_colour 'brown' _exptl_crystal_size_min 0.071 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_max 0.254 _exptl_crystal_density_diffrn 1.518 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1896 _exptl_absorpt_coefficient_mu 0.997 # Sheldrick geometric approximatio 0.91 0.93 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_T_max 0.93 _diffrn_measurement_device_type 'Oxford Diffraction Gemini' _diffrn_measurement_device 'Area' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method \w/2\q # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Gemini, (Oxford Diffraction, 2006)' _computing_cell_refinement 'CrysAlis, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 110 _diffrn_reflns_number 40090 _reflns_number_total 19000 _diffrn_reflns_av_R_equivalents 0.097 # Number of reflections without Friedels Law is 19000 # Number of reflections with Friedels Law is 10335 # Theoretical number of reflections is about 11102 _diffrn_reflns_theta_min 3.375 _diffrn_reflns_theta_max 29.684 _diffrn_measured_fraction_theta_max 0.887 _diffrn_reflns_theta_full 25.231 _diffrn_measured_fraction_theta_full 0.973 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _reflns_limit_h_min -17 _reflns_limit_h_max 17 _reflns_limit_k_min -28 _reflns_limit_k_max 27 _reflns_limit_l_min 0 _reflns_limit_l_max 21 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary Direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_diff_density_min -0.63 _refine_diff_density_max 0.90 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>2.0\s(I) _refine_ls_number_reflns 11223 _refine_ls_number_restraints 97 _refine_ls_number_parameters 1028 _oxford_refine_ls_R_factor_ref 0.0727 _refine_ls_wR_factor_ref 0.0846 _refine_ls_goodness_of_fit_ref 1.0953 _refine_ls_shift/su_max 0.0009289 _refine_ls_shift/su_mean 0.0000311 # The values computed from all data _oxford_reflns_number_all 18963 _refine_ls_R_factor_all 0.1236 _refine_ls_wR_factor_all 0.1597 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 11223 _refine_ls_R_factor_gt 0.0727 _refine_ls_wR_factor_gt 0.0846 _refine_ls_abs_structure_Flack 0.02(3) _refine_ls_abs_structure_details 'Flack (1983), 8665 Friedel-pairs' # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration 'ad' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 3.15 0.736 1.71 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Oxford Diffraction, (2010). CrysAlisPro. Oxford Diffraction, (2006). Gemini User Manual. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R. (1999). J. App. Cryst. 32, 115-119. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014. Flack, H. D. (1983). Acta Cryst. A39, 876-881. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atoms attached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens O1 O -0.7332(5) -0.5510(4) -0.5067(4) 0.0493 1.0000 Uani . . . . . . C2 C -0.8313(7) -0.5450(5) -0.4840(6) 0.0337 1.0000 Uani . . . . . . C3 C -0.8441(7) -0.5159(5) -0.4052(6) 0.0405 1.0000 Uani . . . . . . C4 C -0.9429(7) -0.5100(5) -0.3781(6) 0.0371 1.0000 Uani . . . . . . C5 C -1.0354(8) -0.5293(5) -0.4281(6) 0.0365 1.0000 Uani . . . . . . C6 C -1.1433(7) -0.5208(6) -0.3963(7) 0.0510 1.0000 Uani . . . . . . C7 C -1.0225(6) -0.5564(5) -0.5069(6) 0.0349 1.0000 Uani . . . . . . C8 C -0.9224(7) -0.5652(5) -0.5377(6) 0.0310 1.0000 Uani . . . . . . C9 C -0.9184(6) -0.5965(5) -0.6191(6) 0.0311 1.0000 Uani . . . . . . N10 N -0.8318(5) -0.6048(4) -0.6575(4) 0.0272 1.0000 Uani . . . . . . O11 O -0.8460(4) -0.6379(3) -0.7350(4) 0.0321 1.0000 Uani . . . . . . O21 O -0.8199(4) -0.6766(3) -0.8924(4) 0.0337 1.0000 Uani . . . . . . C22 C -0.8083(7) -0.6711(5) -0.9761(5) 0.0307 1.0000 Uani . . . . . . C23 C -0.8987(7) -0.6649(5) -1.0381(6) 0.0407 1.0000 Uani . . . . . . C24 C -0.8914(7) -0.6592(6) -1.1240(7) 0.0476 1.0000 Uani . . . . . . C25 C -0.7947(9) -0.6640(7) -1.1607(6) 0.0608 1.0000 Uani . . . . . . C26 C -0.7891(9) -0.6618(9) -1.2566(7) 0.0852 1.0000 Uani . . . . . . C27 C -0.7041(7) -0.6690(6) -1.0995(6) 0.0426 1.0000 Uani . . . . . . C28 C -0.7083(7) -0.6705(5) -1.0101(6) 0.0337 1.0000 Uani . . . . . . C29 C -0.6097(6) -0.6714(4) -0.9531(5) 0.0251 1.0000 Uani . . . . . . N30 N -0.6072(5) -0.6589(4) -0.8724(4) 0.0257 1.0000 Uani . . . . . . O31 O -0.5072(4) -0.6631(3) -0.8233(4) 0.0266 1.0000 Uani . . . . . . O41 O -0.3370(4) -0.6128(3) -0.7198(4) 0.0318 1.0000 Uani . . . . . . C42 C -0.2728(7) -0.5619(5) -0.7018(6) 0.0360 1.0000 Uani . . . . . . C43 C -0.1820(7) -0.5550(5) -0.7450(6) 0.0417 1.0000 Uani . . . . . . C44 C -0.1156(8) -0.5032(6) -0.7258(7) 0.0511 1.0000 Uani . . . . . . C45 C -0.1324(9) -0.4565(6) -0.6628(7) 0.0559 1.0000 Uani . . . . . . C46 C -0.0577(14) -0.4005(9) -0.6434(12) 0.1117 1.0000 Uani . . . . . . C47 C -0.2213(8) -0.4655(6) -0.6177(7) 0.0464 1.0000 Uani . . . . . . C48 C -0.2936(6) -0.5156(5) -0.6374(6) 0.0330 1.0000 Uani . . . . . . C49 C -0.3839(7) -0.5207(5) -0.5889(6) 0.0316 1.0000 Uani . . . . . . N50 N -0.4663(5) -0.5556(4) -0.6125(5) 0.0306 1.0000 Uani . . . . . . O51 O -0.5428(4) -0.5576(4) -0.5579(4) 0.0371 1.0000 Uani . . . . . . O61 O -0.1655(5) -0.6829(4) -0.5788(4) 0.0375 1.0000 Uani . . . . . . C62 C -0.1751(7) -0.6911(5) -0.4943(6) 0.0390 1.0000 Uani . . . . . . C63 C -0.0834(7) -0.6945(6) -0.4349(7) 0.0454 1.0000 Uani . . . . . . C64 C -0.0904(8) -0.6983(6) -0.3464(7) 0.0497 1.0000 Uani . . . . . . C65 C -0.1884(7) -0.6982(6) -0.3129(6) 0.0432 1.0000 Uani . . . . . . C66 C -0.1930(9) -0.6983(7) -0.2142(7) 0.0605 1.0000 Uani . . . . . . C67 C -0.2789(8) -0.6942(6) -0.3703(7) 0.0458 1.0000 Uani . . . . . . C68 C -0.2734(7) -0.6928(5) -0.4606(6) 0.0352 1.0000 Uani . . . . . . C69 C -0.3731(7) -0.6929(5) -0.5177(6) 0.0352 1.0000 Uani . . . . . . N70 N -0.3792(5) -0.7075(4) -0.5972(5) 0.0310 1.0000 Uani . . . . . . O71 O -0.4783(4) -0.7018(3) -0.6462(4) 0.0319 1.0000 Uani . . . . . . O81 O -0.6501(4) -0.7538(3) -0.7478(4) 0.0330 1.0000 Uani . . . . . . C82 C -0.7133(6) -0.8040(4) -0.7734(6) 0.0297 1.0000 Uani . . . . . . C83 C -0.8038(7) -0.8145(5) -0.7320(6) 0.0371 1.0000 Uani . . . . . . C84 C -0.8749(7) -0.8648(5) -0.7596(6) 0.0396 1.0000 Uani . . . . . . C85 C -0.8559(7) -0.9041(5) -0.8263(7) 0.0424 1.0000 Uani . . . . . . C86 C -0.9346(8) -0.9580(6) -0.8588(7) 0.0524 1.0000 Uani . . . . . . C87 C -0.7662(7) -0.8942(5) -0.8675(7) 0.0379 1.0000 Uani . . . . . . C88 C -0.6936(6) -0.8451(5) -0.8424(6) 0.0361 1.0000 Uani . . . . . . C89 C -0.6023(6) -0.8375(5) -0.8891(6) 0.0349 1.0000 Uani . . . . . . N90 N -0.5194(5) -0.8048(4) -0.8602(5) 0.0309 1.0000 Uani . . . . . . O91 O -0.4432(4) -0.7972(3) -0.9170(4) 0.0376 1.0000 Uani . . . . . . O101 O -0.2573(4) -0.7971(4) -0.9715(4) 0.0401 1.0000 Uani . . . . . . C102 C -0.1570(7) -0.8084(5) -0.9922(7) 0.0385 1.0000 Uani . . . . . . C103 C -0.1472(7) -0.8360(5) -1.0729(6) 0.0368 1.0000 Uani . . . . . . C104 C -0.0475(8) -0.8465(5) -1.1011(6) 0.0418 1.0000 Uani . . . . . . C105 C 0.0438(7) -0.8296(5) -1.0493(7) 0.0403 1.0000 Uani . U . . . . C106 C 0.1526(8) -0.8381(6) -1.0820(7) 0.0510 1.0000 Uani . U . . . . C107 C 0.0332(7) -0.8018(5) -0.9694(6) 0.0355 1.0000 Uani . . . . . . C108 C -0.0648(7) -0.7912(5) -0.9379(6) 0.0328 1.0000 Uani . . . . . . C109 C -0.0675(6) -0.7598(4) -0.8559(6) 0.0294 1.0000 Uani . . . . . . N110 N -0.1525(5) -0.7530(4) -0.8169(5) 0.0295 1.0000 Uani . . . . . . O111 O -0.1404(4) -0.7195(4) -0.7406(4) 0.0394 1.0000 Uani . . . . . . O121 O -0.4937(6) -0.5165(4) -0.7950(5) 0.0529 1.0000 Uani . U . . . . C122 C -0.4869(9) -0.5029(6) -0.8677(8) 0.0558 1.0000 Uani . U . . . . O123 O -0.5484(7) -0.5226(4) -0.9319(6) 0.0705 1.0000 Uani . . . . . . C124 C -0.3993(8) -0.4571(6) -0.8886(7) 0.0530 1.0000 Uani . U . . . . O125 O -0.3924(8) -0.4545(5) -0.9788(6) 0.0759 1.0000 Uani . . . . . . C126 C -0.4308(9) -0.3922(6) -0.8527(7) 0.0567 1.0000 Uani . U . . . . C127 C -0.3838(15) -0.3709(8) -0.7752(10) 0.0931 1.0000 Uani . . . . . . C128 C -0.4158(17) -0.3125(9) -0.7412(13) 0.1095 1.0000 Uani . U . . . . C129 C -0.4997(14) -0.2803(8) -0.7829(11) 0.0941 1.0000 Uani . U . . . . C130 C -0.5460(13) -0.2987(8) -0.8596(9) 0.0783 1.0000 Uani . U . . . . C131 C -0.5116(9) -0.3548(6) -0.8941(8) 0.0550 1.0000 Uani . . . . . . O141 O -0.5052(5) -0.8431(3) -0.6662(4) 0.0380 1.0000 Uani . . . . . . C142 C -0.4521(7) -0.8931(5) -0.6504(5) 0.0369 1.0000 Uani . . . . . . O143 O -0.3607(5) -0.9065(4) -0.6655(4) 0.0451 1.0000 Uani . . . . . . C144 C -0.5103(7) -0.9481(5) -0.6058(6) 0.0411 1.0000 Uani . . . . . . O145 O -0.6059(6) -0.9237(4) -0.5748(5) 0.0589 1.0000 Uani . . . . . . C146 C -0.5321(7) -1.0026(6) -0.6670(6) 0.0459 1.0000 Uani . . . . . . C147 C -0.6151(11) -0.9991(6) -0.7331(9) 0.0723 1.0000 Uani . . . . . . C148 C -0.6286(14) -1.0468(7) -0.7954(11) 0.1003 1.0000 Uani . . . . . . C149 C -0.5666(12) -1.0995(7) -0.7891(8) 0.0728 1.0000 Uani . . . . . . C150 C -0.4855(9) -1.1066(7) -0.7197(8) 0.0604 1.0000 Uani . U . . . . C151 C -0.4695(8) -1.0569(5) -0.6600(7) 0.0453 1.0000 Uani . U . . . . O161 O -0.7354(5) -0.5428(4) -0.8643(4) 0.0428 1.0000 Uani . . . . . . C162 C -0.8140(9) -0.5130(7) -0.9207(9) 0.0692 1.0000 Uani D . . . . . C163 C -0.9165(9) -0.5175(6) -0.8874(11) 0.0749 1.0000 Uani D . . . . . O171 O -0.6654(6) -0.6843(5) -0.5604(6) 0.0657 1.0000 Uani . U . . . . C172 C -0.6837(15) -0.7131(8) -0.4878(11) 0.1026 1.0000 Uani D U . . . . C173 C -0.7383(18) -0.7735(9) -0.4874(13) 0.1304 1.0000 Uani D U . . . . O181 O -0.2776(6) -0.8800(4) -0.8192(5) 0.0479 1.0000 Uani . U . . . . C182 C -0.3122(13) -0.9309(6) -0.8791(9) 0.0756 1.0000 Uani D U . . . . C183 C -0.2853(15) -0.9957(7) -0.8465(10) 0.0930 1.0000 Uani D U . . . . O191 O -0.3179(5) -0.6711(3) -0.9040(4) 0.0431 1.0000 Uani . . . . . . C192 C -0.3094(10) -0.6399(8) -0.9799(8) 0.0723 1.0000 Uani D U . . . . C193 C -0.2022(10) -0.6184(8) -0.9893(9) 0.0796 1.0000 Uani D U . . . . O201 O -0.2245(6) -0.8131(4) -0.6069(6) 0.0603 1.0000 Uani . U . . . . C202 C -0.1372(11) -0.8447(8) -0.5553(12) 0.0935 1.0000 Uani D U . . . . C203 C -0.0418(13) -0.8299(10) -0.5955(13) 0.1092 1.0000 Uani D U . . . . O211 O -0.7066(7) -0.4837(4) -0.6811(6) 0.0659 1.0000 Uani . U . . . . C212 C -0.6530(14) -0.4268(8) -0.6698(13) 0.1017 1.0000 Uani D U . . . . C213 C -0.7010(17) -0.3870(11) -0.6109(14) 0.1383 1.0000 Uani D U . . . . O221 O -0.3508(4) -0.7569(3) -0.7568(4) 0.0297 1.0000 Uani . . . . . . O222 O -0.6333(4) -0.6107(3) -0.7124(3) 0.0291 1.0000 Uani . . . . . . Mn1 Mn -0.30180(9) -0.77802(9) -0.86450(9) 0.0324 1.0000 Uani . . . . . . Mn2 Mn -0.49812(9) -0.76042(8) -0.74558(8) 0.0281 1.0000 Uani . . . . . . Mn4 Mn -0.48695(9) -0.60496(8) -0.72284(8) 0.0263 1.0000 Uani . . . . . . Mn6 Mn -0.72893(9) -0.64325(9) -0.80192(8) 0.0291 1.0000 Uani . . . . . . Mn5 Mn -0.68410(9) -0.57926(9) -0.60904(8) 0.0297 1.0000 Uani . . . . . . Mn3 Mn -0.25478(9) -0.71954(9) -0.66894(9) 0.0321 1.0000 Uani . . . . . . H31 H -0.7818 -0.5009 -0.3701 0.0473 1.0000 Uiso R . . . . . H41 H -0.9492 -0.4916 -0.3220 0.0473 1.0000 Uiso R . . . . . H63 H -1.1940 -0.5514 -0.4234 0.0740 1.0000 Uiso R . . . . . H62 H -1.1400 -0.5259 -0.3347 0.0739 1.0000 Uiso R . . . . . H61 H -1.1701 -0.4774 -0.4101 0.0740 1.0000 Uiso R . . . . . H71 H -1.0834 -0.5703 -0.5428 0.0461 1.0000 Uiso R . . . . . H91 H -0.9822 -0.6120 -0.6478 0.0402 1.0000 Uiso R . . . . . H231 H -0.9668 -0.6639 -1.0182 0.0481 1.0000 Uiso R . . . . . H241 H -0.9536 -0.6529 -1.1623 0.0571 1.0000 Uiso R . . . . . H261 H -0.7173 -0.6519 -1.2704 0.1301 1.0000 Uiso R . . . . . H262 H -0.8087 -0.7045 -1.2828 0.1301 1.0000 Uiso R . . . . . H263 H -0.8374 -0.6302 -1.2844 0.1300 1.0000 Uiso R . . . . . H271 H -0.6357 -0.6705 -1.1205 0.0542 1.0000 Uiso R . . . . . H291 H -0.5451 -0.6823 -0.9770 0.0311 1.0000 Uiso R . . . . . H431 H -0.1670 -0.5862 -0.7883 0.0542 1.0000 Uiso R . . . . . H441 H -0.0551 -0.4997 -0.7576 0.0611 1.0000 Uiso R . . . . . H461 H -0.0985 -0.3571 -0.6515 0.1570 1.0000 Uiso R . . . . . H462 H -0.0015 -0.3993 -0.6848 0.1570 1.0000 Uiso R . . . . . H463 H -0.0230 -0.4021 -0.5830 0.1570 1.0000 Uiso R . . . . . H471 H -0.2355 -0.4338 -0.5755 0.0590 1.0000 Uiso R . . . . . H491 H -0.3836 -0.4955 -0.5371 0.0378 1.0000 Uiso R . . . . . H631 H -0.0147 -0.6948 -0.4574 0.0601 1.0000 Uiso R . . . . . H641 H -0.0260 -0.7009 -0.3083 0.0542 1.0000 Uiso R . . . . . H661 H -0.2491 -0.7275 -0.2000 0.0890 1.0000 Uiso R . . . . . H662 H -0.1260 -0.7132 -0.1857 0.0890 1.0000 Uiso R . . . . . H663 H -0.2081 -0.6553 -0.1958 0.0892 1.0000 Uiso R . . . . . H671 H -0.3461 -0.6931 -0.3499 0.0521 1.0000 Uiso R . . . . . H691 H -0.4361 -0.6829 -0.4937 0.0421 1.0000 Uiso R . . . . . H831 H -0.8206 -0.7852 -0.6867 0.0484 1.0000 Uiso R . . . . . H841 H -0.9356 -0.8716 -0.7308 0.0491 1.0000 Uiso R . . . . . H863 H -0.9051 -0.9831 -0.9024 0.0770 1.0000 Uiso R . . . . . H862 H -1.0012 -0.9385 -0.8846 0.0772 1.0000 Uiso R . . . . . H861 H -0.9493 -0.9853 -0.8124 0.0770 1.0000 Uiso R . . . . . H871 H -0.7532 -0.9206 -0.9145 0.0462 1.0000 Uiso R . . . . . H891 H -0.6048 -0.8570 -0.9447 0.0431 1.0000 Uiso R . . . . . H1031 H -0.2092 -0.8487 -1.1094 0.0460 1.0000 Uiso R . . . . . H1041 H -0.0423 -0.8654 -1.1553 0.0522 1.0000 Uiso R . . . . . H1061 H 0.2104 -0.8226 -1.0412 0.0860 1.0000 Uiso R . . . . . H1062 H 0.1653 -0.8836 -1.0937 0.0861 1.0000 Uiso R . . . . . H1063 H 0.1544 -0.8152 -1.1359 0.0860 1.0000 Uiso R . . . . . H1071 H 0.0947 -0.7889 -0.9331 0.0401 1.0000 Uiso R . . . . . H1091 H -0.0033 -0.7415 -0.8292 0.0370 1.0000 Uiso R . . . . . H1241 H -0.3284 -0.4720 -0.8603 0.0641 1.0000 Uiso R . . . . . H1271 H -0.3256 -0.3937 -0.7425 0.1222 1.0000 Uiso R . . . . . H1281 H -0.3822 -0.2963 -0.6896 0.1531 1.0000 Uiso R . . . . . H1291 H -0.5242 -0.2413 -0.7565 0.1173 1.0000 Uiso R . . . . . H1301 H -0.6023 -0.2725 -0.8924 0.0832 1.0000 Uiso R . . . . . H1311 H -0.5455 -0.3695 -0.9496 0.0743 1.0000 Uiso R . . . . . H1441 H -0.4621 -0.9630 -0.5548 0.0543 1.0000 Uiso R . . . . . H1471 H -0.6622 -0.9620 -0.7370 0.0943 1.0000 Uiso R . . . . . H1481 H -0.6823 -1.0439 -0.8436 0.1121 1.0000 Uiso R . . . . . H1491 H -0.5756 -1.1329 -0.8333 0.0911 1.0000 Uiso R . . . . . H1501 H -0.4398 -1.1445 -0.7172 0.0821 1.0000 Uiso R . . . . . H1511 H -0.4161 -1.0611 -0.6133 0.0552 1.0000 Uiso R . . . . . H1631 H -0.9651 -0.4865 -0.9143 0.1080 1.0000 Uiso R . . . . . H1632 H -0.9441 -0.5608 -0.8966 0.1079 1.0000 Uiso R . . . . . H1633 H -0.9063 -0.5088 -0.8252 0.1082 1.0000 Uiso R . . . . . H1821 H -0.2816 -0.9264 -0.9345 0.0911 1.0000 Uiso R . . . . . H1822 H -0.3922 -0.9315 -0.8946 0.0911 1.0000 Uiso R . . . . . H1833 H -0.3238 -1.0279 -0.8822 0.1351 1.0000 Uiso R . . . . . H1832 H -0.2099 -1.0011 -0.8467 0.1350 1.0000 Uiso R . . . . . H1831 H -0.3046 -0.9982 -0.7881 0.1350 1.0000 Uiso R . . . . . H1921 H -0.3300 -0.6717 -1.0266 0.0913 1.0000 Uiso R . . . . . H1922 H -0.3574 -0.6031 -0.9861 0.0911 1.0000 Uiso R . . . . . H1933 H -0.1952 -0.6103 -1.0493 0.1229 1.0000 Uiso R . . . . . H1932 H -0.1520 -0.6513 -0.9680 0.1230 1.0000 Uiso R . . . . . H1931 H -0.1879 -0.5794 -0.9564 0.1232 1.0000 Uiso R . . . . . H1721 H -0.7352 -0.6838 -0.4614 0.1231 1.0000 Uiso R . . . . . H1722 H -0.6229 -0.7153 -0.4497 0.1231 1.0000 Uiso R . . . . . H1621 H -0.8208 -0.5326 -0.9754 0.0915 1.0000 Uiso R . . . . . H1622 H -0.8001 -0.4675 -0.9265 0.0915 1.0000 Uiso R . . . . . H2121 H -0.6443 -0.4048 -0.7223 0.1228 1.0000 Uiso R . . . . . H2122 H -0.5801 -0.4350 -0.6413 0.1228 1.0000 Uiso R . . . . . H2031 H 0.0191 -0.8515 -0.5649 0.1308 1.0000 Uiso R . . . . . H2032 H -0.0454 -0.8426 -0.6549 0.1308 1.0000 Uiso R . . . . . H2033 H -0.0286 -0.7843 -0.5918 0.1308 1.0000 Uiso R . . . . . H2021 H -0.1436 -0.8918 -0.5637 0.1165 1.0000 Uiso R . . . . . H2022 H -0.1268 -0.8335 -0.5006 0.1165 1.0000 Uiso R . . . . . H101 H -0.3043 -0.8889 -0.7680 0.0600 1.0000 Uiso R . . . . . H102 H -0.2711 -0.8451 -0.6272 0.0743 1.0000 Uiso R . . . . . H103 H -0.3237 -0.6542 -0.8507 0.0522 1.0000 Uiso R . . . . . H104 H -0.7148 -0.5009 -0.7364 0.0866 1.0000 Uiso R . . . . . H105 H -0.6655 -0.5347 -0.8443 0.0521 1.0000 Uiso R . . . . . H106 H -0.6055 -0.6905 -0.5886 0.0825 1.0000 Uiso R . . . . . H1252 H -0.4616 -0.4430 -1.0078 0.0931 1.0000 Uiso R . . . . . H1452 H -0.6523 -0.9075 -0.6231 0.0710 1.0000 Uiso R . . . . . H1731 H -0.7433 -0.7843 -0.4277 0.1568 1.0000 Uiso R . . . . . H1732 H -0.7050 -0.8043 -0.5157 0.1568 1.0000 Uiso R . . . . . H1733 H -0.8099 -0.7652 -0.5139 0.1568 1.0000 Uiso R . . . . . H2131 H -0.6620 -0.3481 -0.6032 0.1657 1.0000 Uiso R . . . . . H2132 H -0.7720 -0.3792 -0.6325 0.1657 1.0000 Uiso R . . . . . H2133 H -0.6975 -0.4102 -0.5576 0.1657 1.0000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.014(3) 0.098(6) 0.036(4) -0.022(4) 0.001(3) -0.001(3) C2 0.018(4) 0.053(6) 0.031(5) 0.004(4) 0.007(3) -0.002(4) C3 0.025(4) 0.058(6) 0.039(5) -0.010(5) 0.007(4) -0.012(4) C4 0.030(5) 0.054(6) 0.028(5) -0.009(4) 0.009(4) -0.003(4) C5 0.031(5) 0.042(6) 0.038(5) -0.004(4) 0.007(4) -0.002(4) C6 0.015(4) 0.092(9) 0.048(6) -0.035(6) 0.012(4) 0.001(5) C7 0.016(4) 0.048(6) 0.041(5) -0.008(4) 0.001(4) -0.004(4) C8 0.022(4) 0.039(6) 0.033(5) -0.004(4) 0.009(3) -0.003(4) C9 0.013(4) 0.049(6) 0.031(5) 0.001(4) 0.002(3) -0.003(3) N10 0.012(3) 0.044(4) 0.025(4) -0.007(3) 0.003(3) 0.002(3) O11 0.022(3) 0.051(4) 0.024(3) -0.018(3) 0.004(2) -0.008(3) O21 0.018(3) 0.060(4) 0.023(3) -0.001(3) 0.000(2) -0.012(3) C22 0.024(4) 0.041(6) 0.027(5) -0.011(4) 0.004(3) 0.002(4) C23 0.021(4) 0.064(7) 0.036(5) -0.003(5) 0.000(4) -0.004(4) C24 0.022(5) 0.078(8) 0.040(6) -0.005(5) -0.008(4) -0.007(5) C25 0.035(6) 0.120(12) 0.028(5) -0.008(6) 0.002(4) -0.012(6) C26 0.037(6) 0.179(18) 0.038(6) 0.005(8) -0.002(5) -0.014(8) C27 0.024(5) 0.078(8) 0.026(5) -0.006(5) 0.004(4) -0.005(4) C28 0.025(4) 0.050(6) 0.026(5) -0.002(4) 0.000(4) -0.003(4) C29 0.020(4) 0.030(5) 0.026(5) -0.006(4) 0.008(3) 0.002(3) N30 0.018(3) 0.038(4) 0.020(4) 0.008(3) 0.000(3) -0.004(3) O31 0.012(2) 0.040(4) 0.026(3) -0.014(3) -0.003(2) 0.000(2) O41 0.015(3) 0.051(4) 0.030(3) -0.011(3) 0.004(2) -0.004(3) C42 0.021(4) 0.061(7) 0.024(4) -0.001(4) -0.008(3) -0.013(4) C43 0.023(4) 0.066(7) 0.037(5) -0.003(5) 0.004(4) -0.005(4) C44 0.036(5) 0.081(9) 0.038(5) -0.009(5) 0.012(4) -0.024(5) C45 0.037(6) 0.080(9) 0.052(7) -0.016(6) 0.011(5) -0.027(6) C46 0.096(12) 0.127(16) 0.119(14) -0.058(12) 0.046(10) -0.084(12) C47 0.034(5) 0.063(7) 0.042(6) -0.019(5) -0.001(4) -0.018(5) C48 0.017(4) 0.049(6) 0.033(5) -0.015(4) 0.002(3) -0.008(4) C49 0.029(4) 0.043(5) 0.023(4) -0.012(4) 0.003(3) -0.011(4) N50 0.016(3) 0.047(5) 0.030(4) -0.013(3) 0.003(3) -0.005(3) O51 0.018(3) 0.074(5) 0.019(3) -0.016(3) -0.001(2) -0.006(3) O61 0.019(3) 0.054(4) 0.040(4) -0.016(3) 0.005(3) 0.000(3) C62 0.019(4) 0.055(6) 0.042(6) -0.007(5) -0.001(4) -0.009(4) C63 0.020(4) 0.068(8) 0.046(6) -0.018(5) -0.006(4) -0.003(4) C64 0.029(5) 0.076(8) 0.039(6) -0.001(5) -0.015(4) -0.005(5) C65 0.029(5) 0.074(8) 0.025(5) -0.003(5) -0.001(4) -0.001(4) C66 0.042(6) 0.106(11) 0.031(6) 0.005(6) -0.007(5) 0.000(6) C67 0.029(5) 0.068(8) 0.041(6) 0.005(5) 0.008(4) -0.002(5) C68 0.022(4) 0.052(6) 0.030(5) 0.000(4) -0.002(4) -0.001(4) C69 0.016(4) 0.059(7) 0.029(5) -0.001(4) -0.005(3) -0.003(4) N70 0.016(3) 0.045(5) 0.031(4) -0.005(3) -0.002(3) 0.003(3) O71 0.019(3) 0.042(4) 0.034(4) -0.009(3) -0.003(3) -0.001(2) O81 0.017(3) 0.040(4) 0.042(4) -0.002(3) 0.003(2) -0.001(2) C82 0.015(4) 0.035(5) 0.037(5) 0.001(4) -0.002(3) -0.003(3) C83 0.024(4) 0.052(6) 0.035(5) 0.006(4) 0.002(4) -0.001(4) C84 0.028(5) 0.049(6) 0.041(5) 0.017(5) 0.000(4) -0.010(4) C85 0.028(5) 0.054(7) 0.043(6) 0.015(5) -0.010(4) -0.009(4) C86 0.036(5) 0.062(8) 0.058(7) 0.002(6) 0.003(5) -0.024(5) C87 0.024(4) 0.037(6) 0.051(6) -0.003(4) -0.003(4) -0.001(4) C88 0.017(4) 0.051(6) 0.040(5) 0.008(4) 0.002(4) -0.003(4) C89 0.021(4) 0.058(6) 0.025(4) -0.006(4) -0.003(3) 0.000(4) N90 0.018(3) 0.044(5) 0.032(4) 0.002(3) 0.004(3) -0.005(3) O91 0.016(3) 0.059(4) 0.038(4) -0.013(3) 0.007(2) -0.004(3) O101 0.018(3) 0.067(5) 0.035(3) -0.005(3) 0.003(2) -0.004(3) C102 0.029(5) 0.041(6) 0.048(6) -0.003(4) 0.014(4) 0.005(4) C103 0.023(4) 0.053(6) 0.036(5) -0.012(4) 0.007(4) 0.004(4) C104 0.040(5) 0.055(7) 0.031(5) -0.008(4) 0.009(4) -0.003(5) C105 0.017(4) 0.058(6) 0.047(5) 0.001(4) 0.014(4) 0.010(4) C106 0.036(5) 0.076(7) 0.042(5) 0.003(5) 0.009(4) 0.003(5) C107 0.018(4) 0.050(6) 0.038(5) -0.008(4) 0.001(4) 0.001(4) C108 0.024(4) 0.032(5) 0.042(5) 0.003(4) 0.004(4) -0.005(3) C109 0.022(4) 0.033(5) 0.035(5) -0.004(4) 0.007(3) -0.004(4) N110 0.020(3) 0.032(4) 0.037(4) -0.014(3) 0.003(3) -0.006(3) O111 0.019(3) 0.057(4) 0.042(4) -0.023(3) 0.001(3) -0.005(3) O121 0.055(4) 0.061(5) 0.044(4) -0.011(4) 0.016(3) -0.029(4) C122 0.050(5) 0.054(6) 0.060(6) 0.014(5) -0.016(5) -0.019(5) O123 0.083(6) 0.073(6) 0.056(5) -0.004(4) 0.008(4) -0.020(5) C124 0.036(5) 0.070(6) 0.055(6) 0.018(5) 0.012(4) 0.001(4) O125 0.067(6) 0.100(7) 0.063(5) 0.012(5) 0.019(4) -0.007(5) C126 0.044(5) 0.078(7) 0.049(6) 0.022(5) 0.010(4) -0.003(5) C127 0.111(13) 0.088(12) 0.071(10) 0.016(9) -0.032(9) -0.003(9) C128 0.136(11) 0.083(9) 0.103(9) -0.031(8) -0.022(8) -0.009(8) C129 0.117(9) 0.077(8) 0.085(8) -0.026(6) -0.006(7) 0.007(7) C130 0.096(9) 0.075(8) 0.063(7) -0.015(6) 0.002(6) 0.002(7) C131 0.047(6) 0.059(7) 0.059(7) 0.024(6) 0.008(5) 0.001(5) O141 0.031(3) 0.042(4) 0.041(4) 0.008(3) 0.002(3) -0.001(3) C142 0.025(4) 0.058(6) 0.025(4) -0.004(4) -0.010(3) 0.000(4) O143 0.030(3) 0.062(4) 0.043(4) 0.007(3) 0.002(3) 0.001(3) C144 0.035(5) 0.050(6) 0.039(5) 0.015(5) 0.004(4) 0.000(4) O145 0.051(4) 0.073(5) 0.057(5) 0.034(4) 0.024(4) 0.019(4) C146 0.028(5) 0.071(7) 0.040(5) 0.014(5) 0.010(4) 0.005(5) C147 0.075(9) 0.056(8) 0.075(9) 0.000(7) -0.037(7) 0.007(6) C148 0.124(14) 0.065(9) 0.095(12) -0.003(9) -0.068(10) 0.006(9) C149 0.094(10) 0.060(8) 0.059(7) -0.002(6) -0.022(7) -0.020(7) C150 0.045(5) 0.069(6) 0.066(6) 0.005(5) 0.002(5) 0.002(5) C151 0.030(4) 0.058(6) 0.048(5) 0.004(4) 0.002(4) 0.000(4) O161 0.035(3) 0.057(4) 0.037(4) 0.004(3) 0.004(3) 0.002(3) C162 0.055(7) 0.085(10) 0.065(8) 0.018(7) -0.006(6) 0.023(7) C163 0.047(7) 0.052(7) 0.129(13) 0.007(8) 0.025(7) 0.008(6) O171 0.048(4) 0.083(5) 0.071(5) 0.043(4) 0.034(4) 0.015(4) C172 0.115(8) 0.107(8) 0.090(7) 0.044(7) 0.027(7) -0.012(7) C173 0.157(11) 0.127(10) 0.106(9) 0.043(9) 0.011(9) -0.034(9) O181 0.051(4) 0.040(4) 0.055(4) -0.010(3) 0.016(3) -0.005(3) C182 0.102(7) 0.061(6) 0.068(6) -0.011(5) 0.026(6) -0.003(6) C183 0.124(9) 0.077(8) 0.080(8) -0.004(7) 0.019(7) -0.011(7) O191 0.040(4) 0.051(5) 0.041(4) 0.002(3) 0.020(3) 0.003(3) C192 0.069(7) 0.100(9) 0.047(6) 0.018(6) -0.001(5) 0.015(7) C193 0.063(6) 0.109(9) 0.067(7) 0.024(7) 0.007(6) 0.000(7) O201 0.036(4) 0.054(5) 0.086(6) -0.009(4) -0.020(4) -0.001(3) C202 0.060(6) 0.086(7) 0.129(8) -0.003(7) -0.017(6) 0.005(6) C203 0.082(8) 0.113(9) 0.133(10) 0.013(9) 0.013(8) 0.019(8) O211 0.064(5) 0.049(5) 0.085(6) -0.006(4) 0.010(4) 0.001(4) C212 0.091(8) 0.082(7) 0.130(9) -0.014(7) 0.001(7) 0.001(6) C213 0.130(11) 0.119(10) 0.163(12) -0.023(10) 0.001(10) -0.004(9) O221 0.010(2) 0.045(4) 0.033(3) -0.001(3) -0.002(2) -0.003(2) O222 0.016(2) 0.049(4) 0.022(3) 0.009(3) 0.002(2) -0.011(3) Mn1 0.0160(6) 0.0480(9) 0.0333(7) -0.0082(6) 0.0028(5) -0.0040(5) Mn2 0.0144(5) 0.0398(8) 0.0296(7) -0.0034(6) 0.0000(5) -0.0019(5) Mn4 0.0155(5) 0.0394(8) 0.0241(6) -0.0076(6) 0.0022(5) -0.0037(5) Mn6 0.0177(6) 0.0452(8) 0.0244(7) -0.0059(6) 0.0018(5) -0.0045(5) Mn5 0.0146(5) 0.0515(9) 0.0229(6) -0.0069(6) 0.0020(5) -0.0023(5) Mn3 0.0148(6) 0.0498(9) 0.0315(8) -0.0099(6) 0.0013(5) -0.0022(5) _refine_ls_extinction_method 'None' _oxford_refine_ls_scale 0.6260(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 . C2 . 1.329(10) yes O1 . Mn5 . 1.859(7) yes C2 . C3 . 1.386(14) yes C2 . C8 . 1.408(12) yes C3 . C4 . 1.363(13) yes C3 . H31 . 0.958 no C4 . C5 . 1.387(13) yes C4 . H41 . 0.962 no C5 . C6 . 1.507(12) yes C5 . C7 . 1.370(14) yes C6 . H63 . 0.962 no C6 . H62 . 0.959 no C6 . H61 . 0.973 no C7 . C8 . 1.408(12) yes C7 . H71 . 0.944 no C8 . C9 . 1.425(13) yes C9 . N10 . 1.310(10) yes C9 . H91 . 0.934 no N10 . O11 . 1.378(9) yes N10 . Mn5 . 2.002(6) yes O11 . Mn6 . 1.897(6) yes O21 . C22 . 1.329(10) yes O21 . Mn6 . 1.848(6) yes C22 . C23 . 1.416(12) yes C22 . C28 . 1.418(12) yes C23 . C24 . 1.352(14) yes C23 . H231 . 0.942 no C24 . C25 . 1.403(14) yes C24 . H241 . 0.941 no C25 . C26 . 1.500(15) yes C25 . C27 . 1.409(14) yes C26 . H261 . 0.974 no C26 . H262 . 0.990 no C26 . H263 . 0.962 no C27 . C28 . 1.395(13) yes C27 . H271 . 0.955 no C28 . C29 . 1.445(12) yes C29 . N30 . 1.277(11) yes C29 . H291 . 0.958 no N30 . O31 . 1.404(8) yes N30 . Mn6 . 2.004(7) yes O31 . Mn2 . 2.339(6) yes O31 . Mn4 . 1.963(5) yes O41 . C42 . 1.337(11) yes O41 . Mn4 . 1.893(5) yes O41 . Mn3 . 2.525(7) yes C42 . C43 . 1.394(13) yes C42 . C48 . 1.427(13) yes C43 . C44 . 1.371(14) yes C43 . H431 . 0.963 no C44 . C45 . 1.405(16) yes C44 . H441 . 0.954 no C45 . C46 . 1.500(16) yes C45 . C47 . 1.395(15) yes C46 . H461 . 1.034 no C46 . H462 . 1.007 no C46 . H463 . 0.991 no C47 . C48 . 1.390(13) yes C47 . H471 . 0.958 no C48 . C49 . 1.434(12) yes C49 . N50 . 1.286(11) yes C49 . H491 . 0.956 no N50 . O51 . 1.350(9) yes N50 . Mn4 . 1.986(7) yes O51 . Mn5 . 1.924(6) yes O61 . C62 . 1.340(12) yes O61 . Mn3 . 1.860(6) yes C62 . C63 . 1.402(13) yes C62 . C68 . 1.396(13) yes C63 . C64 . 1.388(15) yes C63 . H631 . 0.967 no C64 . C65 . 1.391(14) yes C64 . H641 . 0.953 no C65 . C66 . 1.540(14) yes C65 . C67 . 1.374(13) yes C66 . H661 . 0.972 no C66 . H662 . 0.961 no C66 . H663 . 0.956 no C67 . C68 . 1.411(14) yes C67 . H671 . 0.936 no C68 . C69 . 1.458(12) yes C69 . N70 . 1.265(12) yes C69 . H691 . 0.936 no N70 . O71 . 1.396(9) yes N70 . Mn3 . 2.033(7) yes O71 . Mn2 . 1.955(6) yes O71 . Mn4 . 2.322(6) yes O81 . C82 . 1.342(10) yes O81 . Mn2 . 1.917(5) yes O81 . Mn6 . 2.591(6) yes C82 . C83 . 1.385(12) yes C82 . C88 . 1.409(14) yes C83 . C84 . 1.407(13) yes C83 . H831 . 0.968 no C84 . C85 . 1.357(16) yes C84 . H841 . 0.937 no C85 . C86 . 1.539(14) yes C85 . C87 . 1.372(14) yes C86 . H863 . 0.957 no C86 . H862 . 0.978 no C86 . H861 . 0.948 no C87 . C88 . 1.393(13) yes C87 . H871 . 0.938 no C88 . C89 . 1.433(12) yes C89 . N90 . 1.283(11) yes C89 . H891 . 0.950 no N90 . O91 . 1.382(9) yes N90 . Mn2 . 1.993(8) yes O91 . Mn1 . 1.920(6) yes O101 . C102 . 1.358(11) yes O101 . Mn1 . 1.851(7) yes C102 . C103 . 1.393(14) yes C102 . C108 . 1.406(13) yes C103 . C104 . 1.391(13) yes C103 . H1031 . 0.951 no C104 . C105 . 1.376(14) yes C104 . H1041 . 0.936 no C105 . C106 . 1.523(13) yes C105 . C107 . 1.386(14) yes C106 . H1061 . 0.968 no C106 . H1062 . 0.974 no C106 . H1063 . 0.962 no C107 . C108 . 1.394(12) yes C107 . H1071 . 0.947 no C108 . C109 . 1.432(13) yes C109 . N110 . 1.293(11) yes C109 . H1091 . 0.947 no N110 . O111 . 1.365(10) yes N110 . Mn1 . 2.015(7) yes O111 . Mn3 . 1.913(6) yes O121 . C122 . 1.175(14) yes O121 . Mn4 . 2.139(8) yes C122 . O123 . 1.263(13) yes C122 . C124 . 1.514(15) yes C124 . O125 . 1.412(14) yes C124 . C126 . 1.518(18) yes C124 . H1241 . 1.002 no O125 . H1252 . 0.967 no C126 . C127 . 1.358(19) yes C126 . C131 . 1.381(15) yes C127 . C128 . 1.39(2) yes C127 . H1271 . 0.967 no C128 . C129 . 1.35(2) yes C128 . H1281 . 0.927 no C129 . C130 . 1.32(2) yes C129 . H1291 . 0.967 no C130 . C131 . 1.365(19) yes C130 . H1301 . 0.990 no C131 . H1311 . 0.968 no O141 . C142 . 1.240(12) yes O141 . Mn2 . 2.112(7) yes C142 . O143 . 1.231(11) yes C142 . C144 . 1.553(13) yes C144 . O145 . 1.435(12) yes C144 . C146 . 1.479(15) yes C144 . H1441 . 0.995 no O145 . H1452 . 0.960 no C146 . C147 . 1.387(15) yes C146 . C151 . 1.368(15) yes C147 . C148 . 1.38(2) yes C147 . H1471 . 0.968 no C148 . C149 . 1.34(2) yes C148 . H1481 . 0.956 no C149 . C150 . 1.411(16) yes C149 . H1491 . 0.970 no C150 . C151 . 1.383(17) yes C150 . H1501 . 0.969 no C151 . H1511 . 0.940 no O161 . C162 . 1.394(13) yes O161 . Mn6 . 2.286(7) yes O161 . H105 . 0.917 no C162 . C163 . 1.444(13) yes C162 . H1621 . 0.936 no C162 . H1622 . 0.961 no C163 . H1631 . 0.951 no C163 . H1632 . 0.964 no C163 . H1633 . 0.977 no O171 . C172 . 1.317(16) yes O171 . Mn5 . 2.298(9) yes O171 . H106 . 0.921 no C172 . C173 . 1.424(16) yes C172 . H1721 . 1.006 no C172 . H1722 . 0.917 no C173 . H1731 . 0.961 no C173 . H1732 . 0.900 no C173 . H1733 . 0.966 no O181 . C182 . 1.440(15) yes O181 . Mn1 . 2.229(8) yes O181 . H101 . 0.914 no C182 . C183 . 1.456(14) yes C182 . H1821 . 0.983 no C182 . H1822 . 1.011 no C183 . H1833 . 0.963 no C183 . H1832 . 0.958 no C183 . H1831 . 0.965 no O191 . C192 . 1.356(13) yes O191 . Mn1 . 2.293(7) yes O191 . H103 . 0.907 no C192 . C193 . 1.444(14) yes C192 . H1921 . 0.993 no C192 . H1922 . 0.969 no C193 . H1933 . 0.960 no C193 . H1932 . 0.962 no C193 . H1931 . 0.959 no O201 . C202 . 1.445(16) yes O201 . Mn3 . 2.172(8) yes O201 . H102 . 0.917 no C202 . C203 . 1.445(15) yes C202 . H2021 . 0.984 no C202 . H2022 . 0.876 no C203 . H2031 . 0.968 no C203 . H2032 . 0.955 no C203 . H2033 . 0.957 no O211 . C212 . 1.357(18) yes O211 . Mn5 . 2.269(9) yes O211 . H104 . 0.924 no C212 . C213 . 1.412(16) yes C212 . H2121 . 0.948 no C212 . H2122 . 0.992 no C213 . H2131 . 0.942 no C213 . H2132 . 0.935 no C213 . H2133 . 0.952 no O221 . Mn1 . 1.894(6) yes O221 . Mn2 . 1.885(5) yes O221 . Mn3 . 1.888(5) yes O222 . Mn4 . 1.873(5) yes O222 . Mn6 . 1.865(5) yes O222 . Mn5 . 1.904(6) yes Mn6 . Mn5 . 3.266(2) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . O1 . Mn5 . 131.3(6) yes O1 . C2 . C3 . 118.3(8) yes O1 . C2 . C8 . 122.6(8) yes C3 . C2 . C8 . 119.1(8) yes C2 . C3 . C4 . 120.5(9) yes C2 . C3 . H31 . 118.4 no C4 . C3 . H31 . 121.1 no C3 . C4 . C5 . 122.8(9) yes C3 . C4 . H41 . 118.7 no C5 . C4 . H41 . 118.4 no C4 . C5 . C6 . 121.1(9) yes C4 . C5 . C7 . 116.4(9) yes C6 . C5 . C7 . 122.5(8) yes C5 . C6 . H63 . 111.2 no C5 . C6 . H62 . 111.7 no H63 . C6 . H62 . 108.7 no C5 . C6 . H61 . 109.9 no H63 . C6 . H61 . 108.0 no H62 . C6 . H61 . 107.4 no C5 . C7 . C8 . 123.5(8) yes C5 . C7 . H71 . 119.1 no C8 . C7 . H71 . 117.5 no C7 . C8 . C2 . 117.7(8) yes C7 . C8 . C9 . 118.6(8) yes C2 . C8 . C9 . 123.7(8) yes C8 . C9 . N10 . 125.0(8) yes C8 . C9 . H91 . 117.9 no N10 . C9 . H91 . 117.1 no C9 . N10 . O11 . 115.1(6) yes C9 . N10 . Mn5 . 125.5(6) yes O11 . N10 . Mn5 . 119.2(4) yes N10 . O11 . Mn6 . 118.0(4) yes C22 . O21 . Mn6 . 125.9(5) yes O21 . C22 . C23 . 120.5(8) yes O21 . C22 . C28 . 124.0(8) yes C23 . C22 . C28 . 115.5(8) yes C22 . C23 . C24 . 122.9(9) yes C22 . C23 . H231 . 118.4 no C24 . C23 . H231 . 118.8 no C23 . C24 . C25 . 123.2(9) yes C23 . C24 . H241 . 119.7 no C25 . C24 . H241 . 117.0 no C24 . C25 . C26 . 122.4(10) yes C24 . C25 . C27 . 114.1(9) yes C26 . C25 . C27 . 123.4(10) yes C25 . C26 . H261 . 111.6 no C25 . C26 . H262 . 110.2 no H261 . C26 . H262 . 107.2 no C25 . C26 . H263 . 111.7 no H261 . C26 . H263 . 108.5 no H262 . C26 . H263 . 107.5 no C25 . C27 . C28 . 123.9(9) yes C25 . C27 . H271 . 118.0 no C28 . C27 . H271 . 118.1 no C22 . C28 . C27 . 120.0(8) yes C22 . C28 . C29 . 120.8(8) yes C27 . C28 . C29 . 119.2(8) yes C28 . C29 . N30 . 121.9(8) yes C28 . C29 . H291 . 118.5 no N30 . C29 . H291 . 119.6 no C29 . N30 . O31 . 116.6(7) yes C29 . N30 . Mn6 . 128.9(6) yes O31 . N30 . Mn6 . 114.2(4) yes N30 . O31 . Mn2 . 108.9(4) yes N30 . O31 . Mn4 . 115.2(4) yes Mn2 . O31 . Mn4 . 96.9(2) yes C42 . O41 . Mn4 . 121.2(6) yes C42 . O41 . Mn3 . 113.7(5) yes Mn4 . O41 . Mn3 . 117.3(3) yes O41 . C42 . C43 . 119.3(9) yes O41 . C42 . C48 . 121.3(8) yes C43 . C42 . C48 . 119.4(8) yes C42 . C43 . C44 . 119.2(10) yes C42 . C43 . H431 . 120.0 no C44 . C43 . H431 . 120.8 no C43 . C44 . C45 . 123.5(10) yes C43 . C44 . H441 . 116.7 no C45 . C44 . H441 . 119.7 no C44 . C45 . C46 . 122.0(10) yes C44 . C45 . C47 . 116.5(10) yes C46 . C45 . C47 . 121.5(11) yes C45 . C46 . H461 . 110.5 no C45 . C46 . H462 . 111.1 no H461 . C46 . H462 . 106.1 no C45 . C46 . H463 . 111.7 no H461 . C46 . H463 . 107.9 no H462 . C46 . H463 . 109.5 no C45 . C47 . C48 . 122.1(10) yes C45 . C47 . H471 . 118.1 no C48 . C47 . H471 . 119.5 no C42 . C48 . C47 . 119.1(8) yes C42 . C48 . C49 . 122.3(8) yes C47 . C48 . C49 . 118.5(8) yes C48 . C49 . N50 . 123.6(8) yes C48 . C49 . H491 . 118.0 no N50 . C49 . H491 . 118.3 no C49 . N50 . O51 . 116.6(7) yes C49 . N50 . Mn4 . 124.1(6) yes O51 . N50 . Mn4 . 119.3(5) yes N50 . O51 . Mn5 . 116.1(4) yes C62 . O61 . Mn3 . 125.0(6) yes O61 . C62 . C63 . 119.7(9) yes O61 . C62 . C68 . 123.1(8) yes C63 . C62 . C68 . 117.0(9) yes C62 . C63 . C64 . 121.3(9) yes C62 . C63 . H631 . 118.0 no C64 . C63 . H631 . 120.7 no C63 . C64 . C65 . 121.5(8) yes C63 . C64 . H641 . 118.5 no C65 . C64 . H641 . 119.9 no C64 . C65 . C66 . 120.1(8) yes C64 . C65 . C67 . 117.8(9) yes C66 . C65 . C67 . 122.0(9) yes C65 . C66 . H661 . 109.3 no C65 . C66 . H662 . 109.5 no H661 . C66 . H662 . 108.8 no C65 . C66 . H663 . 109.0 no H661 . C66 . H663 . 109.5 no H662 . C66 . H663 . 110.7 no C65 . C67 . C68 . 121.3(9) yes C65 . C67 . H671 . 120.1 no C68 . C67 . H671 . 118.6 no C67 . C68 . C62 . 120.9(8) yes C67 . C68 . C69 . 118.2(9) yes C62 . C68 . C69 . 120.9(8) yes C68 . C69 . N70 . 123.5(9) yes C68 . C69 . H691 . 118.1 no N70 . C69 . H691 . 118.4 no C69 . N70 . O71 . 118.0(7) yes C69 . N70 . Mn3 . 126.4(6) yes O71 . N70 . Mn3 . 114.2(5) yes N70 . O71 . Mn2 . 114.2(5) yes N70 . O71 . Mn4 . 109.9(5) yes Mn2 . O71 . Mn4 . 97.6(3) yes C82 . O81 . Mn2 . 120.7(5) yes C82 . O81 . Mn6 . 112.9(5) yes Mn2 . O81 . Mn6 . 114.6(3) yes O81 . C82 . C83 . 118.4(8) yes O81 . C82 . C88 . 122.9(8) yes C83 . C82 . C88 . 118.7(8) yes C82 . C83 . C84 . 120.2(10) yes C82 . C83 . H831 . 119.7 no C84 . C83 . H831 . 120.0 no C83 . C84 . C85 . 121.0(9) yes C83 . C84 . H841 . 119.5 no C85 . C84 . H841 . 119.6 no C84 . C85 . C86 . 121.5(9) yes C84 . C85 . C87 . 119.2(9) yes C86 . C85 . C87 . 119.3(10) yes C85 . C86 . H863 . 109.7 no C85 . C86 . H862 . 109.3 no H863 . C86 . H862 . 108.4 no C85 . C86 . H861 . 110.7 no H863 . C86 . H861 . 109.7 no H862 . C86 . H861 . 109.0 no C85 . C87 . C88 . 121.9(10) yes C85 . C87 . H871 . 119.8 no C88 . C87 . H871 . 118.4 no C82 . C88 . C87 . 119.1(8) yes C82 . C88 . C89 . 122.4(8) yes C87 . C88 . C89 . 118.5(9) yes C88 . C89 . N90 . 123.2(9) yes C88 . C89 . H891 . 117.5 no N90 . C89 . H891 . 119.2 no C89 . N90 . O91 . 115.6(7) yes C89 . N90 . Mn2 . 125.5(6) yes O91 . N90 . Mn2 . 118.7(5) yes N90 . O91 . Mn1 . 115.5(5) yes C102 . O101 . Mn1 . 129.0(6) yes O101 . C102 . C103 . 117.2(8) yes O101 . C102 . C108 . 123.0(9) yes C103 . C102 . C108 . 119.7(9) yes C102 . C103 . C104 . 121.1(9) yes C102 . C103 . H1031 . 120.1 no C104 . C103 . H1031 . 118.8 no C103 . C104 . C105 . 120.3(9) yes C103 . C104 . H1041 . 120.0 no C105 . C104 . H1041 . 119.8 no C104 . C105 . C106 . 120.2(9) yes C104 . C105 . C107 . 118.3(8) yes C106 . C105 . C107 . 121.5(9) yes C105 . C106 . H1061 . 112.6 no C105 . C106 . H1062 . 110.1 no H1061 . C106 . H1062 . 108.3 no C105 . C106 . H1063 . 109.8 no H1061 . C106 . H1063 . 108.7 no H1062 . C106 . H1063 . 107.0 no C105 . C107 . C108 . 123.5(8) yes C105 . C107 . H1071 . 119.9 no C108 . C107 . H1071 . 116.6 no C102 . C108 . C107 . 117.2(9) yes C102 . C108 . C109 . 123.4(8) yes C107 . C108 . C109 . 119.3(8) yes C108 . C109 . N110 . 124.5(8) yes C108 . C109 . H1091 . 117.9 no N110 . C109 . H1091 . 117.6 no C109 . N110 . O111 . 116.2(7) yes C109 . N110 . Mn1 . 126.0(6) yes O111 . N110 . Mn1 . 117.4(5) yes N110 . O111 . Mn3 . 118.9(5) yes C122 . O121 . Mn4 . 134.7(8) yes O121 . C122 . O123 . 125.4(11) yes O121 . C122 . C124 . 119.0(10) yes O123 . C122 . C124 . 115.6(11) yes C122 . C124 . O125 . 111.1(10) yes C122 . C124 . C126 . 104.2(9) yes O125 . C124 . C126 . 112.1(10) yes C122 . C124 . H1241 . 110.5 no O125 . C124 . H1241 . 107.4 no C126 . C124 . H1241 . 111.4 no C124 . O125 . H1252 . 108.8 no C124 . C126 . C127 . 120.3(12) yes C124 . C126 . C131 . 122.1(11) yes C127 . C126 . C131 . 117.5(14) yes C126 . C127 . C128 . 120.0(15) yes C126 . C127 . H1271 . 122.8 no C128 . C127 . H1271 . 117.1 no C127 . C128 . C129 . 119.1(15) yes C127 . C128 . H1281 . 121.0 no C129 . C128 . H1281 . 119.9 no C128 . C129 . C130 . 122.4(16) yes C128 . C129 . H1291 . 118.3 no C130 . C129 . H1291 . 119.3 no C129 . C130 . C131 . 118.0(15) yes C129 . C130 . H1301 . 122.0 no C131 . C130 . H1301 . 120.0 no C126 . C131 . C130 . 122.7(13) yes C126 . C131 . H1311 . 118.1 no C130 . C131 . H1311 . 119.2 no C142 . O141 . Mn2 . 137.1(6) yes O141 . C142 . O143 . 130.2(9) yes O141 . C142 . C144 . 115.1(8) yes O143 . C142 . C144 . 114.7(9) yes C142 . C144 . O145 . 110.3(8) yes C142 . C144 . C146 . 109.5(8) yes O145 . C144 . C146 . 112.2(8) yes C142 . C144 . H1441 . 107.7 no O145 . C144 . H1441 . 107.7 no C146 . C144 . H1441 . 109.3 no C144 . O145 . H1452 . 108.9 no C144 . C146 . C147 . 120.7(10) yes C144 . C146 . C151 . 120.4(9) yes C147 . C146 . C151 . 118.9(11) yes C146 . C147 . C148 . 120.7(13) yes C146 . C147 . H1471 . 119.8 no C148 . C147 . H1471 . 119.5 no C147 . C148 . C149 . 120.1(12) yes C147 . C148 . H1481 . 122.0 no C149 . C148 . H1481 . 117.8 no C148 . C149 . C150 . 120.7(13) yes C148 . C149 . H1491 . 120.2 no C150 . C149 . H1491 . 119.1 no C149 . C150 . C151 . 118.5(12) yes C149 . C150 . H1501 . 119.6 no C151 . C150 . H1501 . 121.8 no C150 . C151 . C146 . 120.9(10) yes C150 . C151 . H1511 . 119.3 no C146 . C151 . H1511 . 119.8 no C162 . O161 . Mn6 . 131.1(7) yes C162 . O161 . H105 . 136.5 no Mn6 . O161 . H105 . 91.8 no O161 . C162 . C163 . 110.5(11) yes O161 . C162 . H1621 . 111.7 no C163 . C162 . H1621 . 107.4 no O161 . C162 . H1622 . 111.4 no C163 . C162 . H1622 . 105.9 no H1621 . C162 . H1622 . 109.7 no C162 . C163 . H1631 . 111.1 no C162 . C163 . H1632 . 109.2 no H1631 . C163 . H1632 . 110.6 no C162 . C163 . H1633 . 108.3 no H1631 . C163 . H1633 . 108.7 no H1632 . C163 . H1633 . 108.8 no C172 . O171 . Mn5 . 133.3(11) yes C172 . O171 . H106 . 124.9 no Mn5 . O171 . H106 . 92.0 no O171 . C172 . C173 . 121.8(17) yes O171 . C172 . H1721 . 104.9 no C173 . C172 . H1721 . 101.0 no O171 . C172 . H1722 . 111.3 no C173 . C172 . H1722 . 109.0 no H1721 . C172 . H1722 . 107.4 no C172 . C173 . H1731 . 106.7 no C172 . C173 . H1732 . 111.4 no H1731 . C173 . H1732 . 112.9 no C172 . C173 . H1733 . 105.8 no H1731 . C173 . H1733 . 107.2 no H1732 . C173 . H1733 . 112.4 no C182 . O181 . Mn1 . 117.6(7) yes C182 . O181 . H101 . 107.5 no Mn1 . O181 . H101 . 114.4 no O181 . C182 . C183 . 113.7(12) yes O181 . C182 . H1821 . 112.1 no C183 . C182 . H1821 . 107.0 no O181 . C182 . H1822 . 112.9 no C183 . C182 . H1822 . 105.0 no H1821 . C182 . H1822 . 105.6 no C182 . C183 . H1833 . 110.5 no C182 . C183 . H1832 . 107.5 no H1833 . C183 . H1832 . 111.0 no C182 . C183 . H1831 . 107.7 no H1833 . C183 . H1831 . 109.9 no H1832 . C183 . H1831 . 110.3 no C192 . O191 . Mn1 . 132.5(8) yes C192 . O191 . H103 . 129.1 no Mn1 . O191 . H103 . 98.1 no O191 . C192 . C193 . 113.3(10) yes O191 . C192 . H1921 . 106.5 no C193 . C192 . H1921 . 107.6 no O191 . C192 . H1922 . 110.6 no C193 . C192 . H1922 . 109.3 no H1921 . C192 . H1922 . 109.4 no C192 . C193 . H1933 . 109.7 no C192 . C193 . H1932 . 109.7 no H1933 . C193 . H1932 . 109.3 no C192 . C193 . H1931 . 109.2 no H1933 . C193 . H1931 . 109.7 no H1932 . C193 . H1931 . 109.2 no C202 . O201 . Mn3 . 137.2(8) yes C202 . O201 . H102 . 106.7 no Mn3 . O201 . H102 . 114.3 no O201 . C202 . C203 . 106.5(14) yes O201 . C202 . H2021 . 109.1 no C203 . C202 . H2021 . 102.2 no O201 . C202 . H2022 . 116.4 no C203 . C202 . H2022 . 108.6 no H2021 . C202 . H2022 . 112.9 no C202 . C203 . H2031 . 110.1 no C202 . C203 . H2032 . 113.8 no H2031 . C203 . H2032 . 107.6 no C202 . C203 . H2033 . 109.2 no H2031 . C203 . H2033 . 107.4 no H2032 . C203 . H2033 . 108.5 no C212 . O211 . Mn5 . 130.9(10) yes C212 . O211 . H104 . 117.2 no Mn5 . O211 . H104 . 96.9 no O211 . C212 . C213 . 110.2(17) yes O211 . C212 . H2121 . 113.9 no C213 . C212 . H2121 . 112.0 no O211 . C212 . H2122 . 109.5 no C213 . C212 . H2122 . 104.6 no H2121 . C212 . H2122 . 106.2 no C212 . C213 . H2131 . 108.9 no C212 . C213 . H2132 . 109.1 no H2131 . C213 . H2132 . 111.5 no C212 . C213 . H2133 . 106.7 no H2131 . C213 . H2133 . 110.0 no H2132 . C213 . H2133 . 110.5 no Mn1 . O221 . Mn2 . 119.3(3) yes Mn1 . O221 . Mn3 . 119.2(3) yes Mn2 . O221 . Mn3 . 120.7(3) yes Mn4 . O222 . Mn6 . 121.5(3) yes Mn4 . O222 . Mn5 . 118.3(3) yes Mn6 . O222 . Mn5 . 120.1(3) yes O181 . Mn1 . O191 . 176.1(3) yes O181 . Mn1 . N110 . 92.0(3) yes O191 . Mn1 . N110 . 84.5(3) yes O181 . Mn1 . O91 . 91.7(3) yes O191 . Mn1 . O91 . 91.9(3) yes N110 . Mn1 . O91 . 175.6(3) yes O181 . Mn1 . O221 . 89.2(3) yes O191 . Mn1 . O221 . 89.2(3) yes N110 . Mn1 . O221 . 89.8(3) yes O91 . Mn1 . O221 . 92.7(2) yes O181 . Mn1 . O101 . 92.2(3) yes O191 . Mn1 . O101 . 89.5(3) yes N110 . Mn1 . O101 . 91.3(3) yes O91 . Mn1 . O101 . 86.1(3) yes O221 . Mn1 . O101 . 178.2(3) yes O141 . Mn2 . O31 . 172.6(2) yes O141 . Mn2 . N90 . 98.0(3) yes O31 . Mn2 . N90 . 86.6(3) yes O141 . Mn2 . O71 . 92.8(3) yes O31 . Mn2 . O71 . 82.6(2) yes N90 . Mn2 . O71 . 169.2(3) yes O141 . Mn2 . O81 . 87.9(3) yes O31 . Mn2 . O81 . 86.3(2) yes N90 . Mn2 . O81 . 88.7(3) yes O71 . Mn2 . O81 . 90.8(3) yes O141 . Mn2 . O221 . 100.9(3) yes O31 . Mn2 . O221 . 85.0(2) yes N90 . Mn2 . O221 . 88.6(3) yes O71 . Mn2 . O221 . 90.3(3) yes O81 . Mn2 . O221 . 171.1(3) yes O121 . Mn4 . O71 . 179.1(3) yes O121 . Mn4 . N50 . 90.5(3) yes O71 . Mn4 . N50 . 90.3(3) yes O121 . Mn4 . O31 . 96.4(3) yes O71 . Mn4 . O31 . 82.9(2) yes N50 . Mn4 . O31 . 173.1(3) yes O121 . Mn4 . O41 . 94.0(3) yes O71 . Mn4 . O41 . 85.5(3) yes N50 . Mn4 . O41 . 89.1(3) yes O31 . Mn4 . O41 . 90.7(2) yes O121 . Mn4 . O222 . 96.6(3) yes O71 . Mn4 . O222 . 83.9(2) yes N50 . Mn4 . O222 . 89.9(3) yes O31 . Mn4 . O222 . 89.1(2) yes O41 . Mn4 . O222 . 169.4(3) yes O161 . Mn6 . N30 . 84.8(3) yes O161 . Mn6 . O11 . 100.7(3) yes N30 . Mn6 . O11 . 174.0(3) yes O161 . Mn6 . O222 . 88.8(3) yes N30 . Mn6 . O222 . 89.6(3) yes O11 . Mn6 . O222 . 92.9(2) yes O161 . Mn6 . O21 . 91.4(3) yes N30 . Mn6 . O21 . 88.5(3) yes O11 . Mn6 . O21 . 89.0(2) yes O222 . Mn6 . O21 . 178.1(3) yes O161 . Mn6 . O81 . 158.5(2) yes N30 . Mn6 . O81 . 75.2(2) yes O11 . Mn6 . O81 . 99.6(3) yes O222 . Mn6 . O81 . 83.1(2) yes O21 . Mn6 . O81 . 95.9(3) yes O161 . Mn6 . Mn5 . 90.93(18) yes N30 . Mn6 . Mn5 . 119.9(2) yes O11 . Mn6 . Mn5 . 62.80(17) yes O222 . Mn6 . Mn5 . 30.29(17) yes O21 . Mn6 . Mn5 . 151.61(19) yes O81 . Mn6 . Mn5 . 92.06(14) yes O211 . Mn5 . O171 . 169.7(3) yes O211 . Mn5 . N10 . 88.9(3) yes O171 . Mn5 . N10 . 86.2(3) yes O211 . Mn5 . O51 . 93.6(3) yes O171 . Mn5 . O51 . 91.5(3) yes N10 . Mn5 . O51 . 177.2(3) yes O211 . Mn5 . O222 . 85.2(3) yes O171 . Mn5 . O222 . 85.6(3) yes N10 . Mn5 . O222 . 88.7(2) yes O51 . Mn5 . O222 . 92.7(2) yes O211 . Mn5 . O1 . 96.5(4) yes O171 . Mn5 . O1 . 92.7(3) yes N10 . Mn5 . O1 . 91.3(3) yes O51 . Mn5 . O1 . 87.3(3) yes O222 . Mn5 . O1 . 178.3(3) yes O211 . Mn5 . Mn6 . 84.2(2) yes O171 . Mn5 . Mn6 . 85.5(2) yes N10 . Mn5 . Mn6 . 59.08(19) yes O51 . Mn5 . Mn6 . 122.28(18) yes O222 . Mn5 . Mn6 . 29.60(15) yes O1 . Mn5 . Mn6 . 150.40(19) yes O201 . Mn3 . N70 . 88.6(3) yes O201 . Mn3 . O111 . 98.7(3) yes N70 . Mn3 . O111 . 172.6(3) yes O201 . Mn3 . O41 . 163.9(3) yes N70 . Mn3 . O41 . 75.5(3) yes O111 . Mn3 . O41 . 97.3(3) yes O201 . Mn3 . O221 . 91.5(3) yes N70 . Mn3 . O221 . 88.5(3) yes O111 . Mn3 . O221 . 92.6(2) yes O41 . Mn3 . O221 . 85.4(2) yes O201 . Mn3 . O61 . 87.9(3) yes N70 . Mn3 . O61 . 88.8(3) yes O111 . Mn3 . O61 . 90.3(3) yes O41 . Mn3 . O61 . 94.3(3) yes O221 . Mn3 . O61 . 177.2(3) yes loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C7 . H71 . O61 1_455 133.1 0.944 2.580 3.298(17) yes C49 . H491 . O145 2_454 171.9 0.956 2.298 3.247(17) yes C89 . H891 . O125 2_443 145.6 0.950 2.334 3.163(17) yes C131 . H1311 . O91 2_453 121.4 0.968 2.544 3.158(17) yes C151 . H1511 . O1 2_444 169.5 0.940 2.511 3.440(17) yes O181 . H101 . O143 . 179.0 0.914 1.848 2.761(17) yes O201 . H102 . C142 . 152.1 0.917 2.478 3.316(17) yes O201 . H102 . O143 . 179.6 0.917 1.758 2.675(17) yes O191 . H103 . O41 . 179.7 0.907 2.227 3.134(17) yes O211 . H104 . O161 . 178.9 0.924 2.155 3.079(17) yes O161 . H105 . O121 . 179.2 0.917 2.250 3.167(17) yes O161 . H105 . C122 . 151.4 0.917 2.410 3.245(17) yes O161 . H105 . O123 . 120.9 0.917 2.126 2.713(17) yes O171 . H106 . O71 . 178.7 0.921 1.931 2.852(17) yes _iucr_refine_instruction_details_constraints ; # # Punched on 20/01/12 at 12:03:31 # #LIST 12 BLOCK SCALE X'S, U'S CONT ENANTIO RIDE C ( 3,X'S) H ( 31,X'S) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 6,X'S) H ( 63,X'S) H ( 62,X'S) H ( 61,X'S) RIDE C ( 7,X'S) H ( 71,X'S) RIDE C ( 9,X'S) H ( 91,X'S) RIDE C ( 23,X'S) H ( 231,X'S) RIDE C ( 24,X'S) H ( 241,X'S) RIDE C ( 26,X'S) H ( 261,X'S) H ( 262,X'S) H ( 263,X'S) RIDE C ( 27,X'S) H ( 271,X'S) RIDE C ( 29,X'S) H ( 291,X'S) RIDE C ( 43,X'S) H ( 431,X'S) RIDE C ( 44,X'S) H ( 441,X'S) RIDE C ( 46,X'S) H ( 461,X'S) H ( 462,X'S) H ( 463,X'S) RIDE C ( 47,X'S) H ( 471,X'S) RIDE C ( 49,X'S) H ( 491,X'S) RIDE C ( 63,X'S) H ( 631,X'S) RIDE C ( 64,X'S) H ( 641,X'S) RIDE C ( 66,X'S) H ( 661,X'S) H ( 662,X'S) H ( 663,X'S) RIDE C ( 67,X'S) H ( 671,X'S) RIDE C ( 69,X'S) H ( 691,X'S) RIDE C ( 83,X'S) H ( 831,X'S) RIDE C ( 84,X'S) H ( 841,X'S) RIDE C ( 86,X'S) H ( 863,X'S) H ( 862,X'S) H ( 861,X'S) RIDE C ( 87,X'S) H ( 871,X'S) RIDE C ( 89,X'S) H ( 891,X'S) RIDE C ( 103,X'S) H (1031,X'S) RIDE C ( 104,X'S) H (1041,X'S) RIDE C ( 106,X'S) H (1061,X'S) H (1062,X'S) H (1063,X'S) RIDE C ( 107,X'S) H (1071,X'S) RIDE C ( 109,X'S) H (1091,X'S) RIDE C ( 124,X'S) H (1241,X'S) RIDE O ( 125,X'S) H (1252,X'S) RIDE C ( 127,X'S) H (1271,X'S) RIDE C ( 128,X'S) H (1281,X'S) RIDE C ( 129,X'S) H (1291,X'S) RIDE C ( 130,X'S) H (1301,X'S) RIDE C ( 131,X'S) H (1311,X'S) RIDE C ( 144,X'S) H (1441,X'S) RIDE O ( 145,X'S) H (1452,X'S) RIDE C ( 147,X'S) H (1471,X'S) RIDE C ( 148,X'S) H (1481,X'S) RIDE C ( 149,X'S) H (1491,X'S) RIDE C ( 150,X'S) H (1501,X'S) RIDE C ( 151,X'S) H (1511,X'S) RIDE O ( 161,X'S) H ( 105,X'S) RIDE C ( 162,X'S) H (1621,X'S) H (1622,X'S) RIDE C ( 163,X'S) H (1631,X'S) H (1632,X'S) H (1633,X'S) RIDE O ( 171,X'S) H ( 106,X'S) RIDE C ( 172,X'S) H (1721,X'S) H (1722,X'S) RIDE C ( 173,X'S) H (1731,X'S) H (1732,X'S) H (1733,X'S) RIDE O ( 181,X'S) H ( 101,X'S) RIDE C ( 182,X'S) H (1821,X'S) H (1822,X'S) RIDE C ( 183,X'S) H (1833,X'S) H (1832,X'S) H (1831,X'S) RIDE O ( 191,X'S) H ( 103,X'S) RIDE C ( 192,X'S) H (1921,X'S) H (1922,X'S) RIDE C ( 193,X'S) H (1933,X'S) H (1932,X'S) H (1931,X'S) RIDE O ( 201,X'S) H ( 102,X'S) RIDE C ( 202,X'S) H (2021,X'S) H (2022,X'S) RIDE C ( 203,X'S) H (2031,X'S) H (2032,X'S) H (2033,X'S) RIDE O ( 211,X'S) H ( 104,X'S) RIDE C ( 212,X'S) H (2121,X'S) H (2122,X'S) RIDE C ( 213,X'S) H (2131,X'S) H (2132,X'S) H (2133,X'S) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 20/01/12 at 12:03:31 # #LIST 16 NO U(IJ)'S 0.0, 0.010000 = C(105) TO C(106) U(IJ)'S 0.0, 0.010000 = O(121) TO C(122) U(IJ)'S 0.0, 0.010000 = C(124) TO C(126) U(IJ)'S 0.0, 0.010000 = C(128) TO C(129) U(IJ)'S 0.0, 0.010000 = C(129) TO C(130) U(IJ)'S 0.0, 0.010000 = C(150) TO C(151) U(IJ)'S 0.0, 0.010000 = O(171) TO C(172) U(IJ)'S 0.0, 0.010000 = C(172) TO C(173) U(IJ)'S 0.0, 0.010000 = O(181) TO C(182) U(IJ)'S 0.0, 0.010000 = C(182) TO C(183) U(IJ)'S 0.0, 0.010000 = C(192) TO C(193) U(IJ)'S 0.0, 0.010000 = O(201) TO C(202) U(IJ)'S 0.0, 0.010000 = C(202) TO C(203) U(IJ)'S 0.0, 0.010000 = O(211) TO C(212) U(IJ)'S 0.0, 0.010000 = C(212) TO C(213) DISTANCE 1.500000 , 0.020000 = C(162) TO C(163) DISTANCE 1.500000 , 0.020000 = C(172) TO C(173) DISTANCE 1.500000 , 0.020000 = C(182) TO C(183) DISTANCE 1.500000 , 0.020000 = C(192) TO C(193) DISTANCE 1.500000 , 0.020000 = C(202) TO C(203) DISTANCE 1.500000 , 0.020000 = C(212) TO C(213) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; # Manually omitted reflections loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag _oxford_refln_omitted_details 9 4 0 x . -1 -4 3 x . 8 4 14 x . 8 3 13 x . -1 7 8 x . -1 6 7 x . 2 10 8 x . 4 -2 2 x .